4-[5-(4-amino-2-thiophen-2-ylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid

C20H20N4O3S — CID 59136186

IUPAC4-[5-(4-amino-2-thiophen-2-ylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid
SMILESNCCC(C(=O)N1Cc2[nH]nc(-c3ccc(C(=O)O)cc3)c2C1)c1cccs1
InChIInChI=1S/C20H20N4O3S/c21-8-7-14(17-2-1-9-28-17)19(25)24-10-15-16(11-24)22-23-18(15)12-3-5-13(6-4-12)20(26)27/h1-6,9,14H,7-8,10-11,21H2,(H,22,23)(H,26,27)
InChIKeyYUDZYIWUJYHDAO-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.81
Rot. Bonds6

About 4-[5-(4-amino-2-thiophen-2-ylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid

4-[5-(4-amino-2-thiophen-2-ylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid (PubChem CID 59136186) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is 4-[5-(4-amino-2-thiophen-2-ylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(4-amino-2-thiophen-2-ylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid
PubChem CID59136186
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name4-[5-(4-amino-2-thiophen-2-ylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid
SMILESNCCC(C(=O)N1Cc2[nH]nc(-c3ccc(C(=O)O)cc3)c2C1)c1cccs1
InChIInChI=1S/C20H20N4O3S/c21-8-7-14(17-2-1-9-28-17)19(25)24-10-15-16(11-24)22-23-18(15)12-3-5-13(6-4-12)20(26)27/h1-6,9,14H,7-8,10-11,21H2,(H,22,23)(H,26,27)
InChIKeyYUDZYIWUJYHDAO-UHFFFAOYSA-N
XLogP2.81
TPSA112.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[6-Oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoic acid
CID 58365314
2-[3-Tert-butyl-6-oxo-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoic acid
CID 58365588
4-[2-(Hydroxymethyl)phenyl]-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 58365745
4-[[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]methyl]benzoic acid
CID 99782133
4-[5-[4-amino-2-(4-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid
CID 11258321
4-[5-[4-amino-2-(2,3-difluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid
CID 11281735
4-[5-[4-amino-2-(3-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid
CID 11292720
4-[5-[4-amino-2-(2-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid
CID 11774182
(3-thiophen-2-yl-1H-pyrazol-5-yl)methanamine;N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]-2-(trifluoromethyl)benzamide;2-(trifluoromethyl)benzoic acid
CID 159589987
(3AR,4R,6AS)-4-(4-Fluorophenyl)-2-[5-(thiophen-2-YL)-2H-pyrazole-3-carbonyl]-hexahydrocyclopenta[C]pyrrol-4-OL
CID 92409241
(3AR,4R,6AS)-4-(2-Fluorophenyl)-2-[5-(thiophen-2-YL)-2H-pyrazole-3-carbonyl]-hexahydrocyclopenta[C]pyrrol-4-OL
CID 92413917
[(3aR,7S,7aR)-7-(2-fluorophenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone
CID 95801049

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-amino-2-thiophen-2-ylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid?
The IUPAC name of 4-[5-(4-amino-2-thiophen-2-ylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid (CID 59136186) is 4-[5-(4-amino-2-thiophen-2-ylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-(4-amino-2-thiophen-2-ylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid?
The canonical SMILES for 4-[5-(4-amino-2-thiophen-2-ylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid is NCCC(C(=O)N1Cc2[nH]nc(-c3ccc(C(=O)O)cc3)c2C1)c1cccs1.
What is the InChIKey of 4-[5-(4-amino-2-thiophen-2-ylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid?
The InChIKey is YUDZYIWUJYHDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c21-8-7-14(17-2-1-9-28-17)19(25)24-10-15-16(11-24)22-23-18(15)12-3-5-13(6-4-12)20(26)27/h1-6,9,14H,7-8,10-11,21H2,(H,22,23)(H,26,27).
What are the key properties of 4-[5-(4-amino-2-thiophen-2-ylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid?
4-[5-(4-amino-2-thiophen-2-ylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid has a molecular weight of 396.47 g/mol, XLogP of 2.81, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-amino-2-thiophen-2-ylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 59136186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).